Chemical Properties of 17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione (CAS 1807-14-3)

InChI

InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5,8,11,15-17,22,25H,3-4,6-7,9-10,12H2,1-2H3

InChI Key

BVAYTJBBDODANA-UHFFFAOYSA-N

Formula

C21H28O4

SMILES

CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO

Molecular Weight¹

344.44

CAS

1807-14-3

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[347.39; 1025.74]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.96639e+02
Coefficient B			3.07734e+00
Coefficient C			-2.96002e-03
Coefficient D			1.20506e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	347.39	J/mol×K	273.00	Calculated Property
Cp,gas	474.94	J/mol×K	353.78	Calculated Property
Cp,gas	580.56	J/mol×K	434.56	Calculated Property
Cp,gas	668.05	J/mol×K	515.33	Calculated Property
Cp,gas	741.22	J/mol×K	596.11	Calculated Property
Cp,gas	803.89	J/mol×K	676.89	Calculated Property
Cp,gas	859.87	J/mol×K	757.67	Calculated Property
Cp,gas	912.96	J/mol×K	838.44	Calculated Property
Cp,gas	966.98	J/mol×K	919.22	Calculated Property
Cp,gas	1025.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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